N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C22H14Cl3N3O3 — CID 3601159

About N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 3601159) has the molecular formula C22H14Cl3N3O3 and a molecular weight of 474.73 g/mol. Its IUPAC name is N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 3601159
• Molecular Formula: C22H14Cl3N3O3
• Molecular Weight: 474.73 g/mol
• Exact Mass: 473.01
• IUPAC Name: N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
• InChI: InChI=1S/C22H14Cl3N3O3/c1-30-20-12(9-13(23)10-17(20)25)4-7-19(29)27-14-5-6-16(24)15(11-14)22-28-21-18(31-22)3-2-8-26-21/h2-11H,1H3,(H,27,29)
• InChIKey: UHDASOAUJSIAQF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 3601159) is N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1.

What is the InChIKey of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The InChIKey is UHDASOAUJSIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3/c1-30-20-12(9-13(23)10-17(20)25)4-7-19(29)27-14-5-6-16(24)15(11-14)22-28-21-18(31-22)3-2-8-26-21/h2-11H,1H3,(H,27,29).

What are the key properties of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 474.73 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3601159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).